ID: ALA5199469

Max Phase: Preclinical

Molecular Formula: C40H65N9O11S3

Molecular Weight: 944.21

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NC(=NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCS(=O)(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C40H65N9O11S3/c1-37(2,3)27-22-43-28(57-27)24-61-29-23-44-33(62-29)46-30(50)25-15-19-49(20-16-25)63(55,56)21-18-41-31(51)26(45-34(52)58-38(4,5)6)14-13-17-42-32(47-35(53)59-39(7,8)9)48-36(54)60-40(10,11)12/h22-23,25-26H,13-21,24H2,1-12H3,(H,41,51)(H,45,52)(H,44,46,50)(H2,42,47,48,53,54)/t26-/m1/s1

Standard InChI Key:  FPEJQSJLFWHFSH-AREMUKBSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 944.21

Molecular Weight (Monoisotopic): 943.3966

AlogP: 5.90

#Rotatable Bonds: 15

Polar Surface Area: 261.85

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.94

CX Basic pKa: 3.91

CX LogP: 4.01

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: -1.14

References

1. Li J, Liu T, Song Y, Wang M, Liu L, Zhu H, Li Q, Lin J, Jiang H, Chen K, Zhao K, Wang M, Zhou H, Lin H, Luo C..  (2022)  Discovery of Small-Molecule Degraders of the CDK9-Cyclin T1 Complex for Targeting Transcriptional Addiction in Prostate Cancer.,  65  (16.0): [PMID:35925880] [10.1021/acs.jmedchem.2c00257]

Source

Source(1):

• Scientific Literature